(3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C24H19BrNO4- — CID 7023384

IUPAC(3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESO=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Br
InChIInChI=1S/C24H20BrNO4/c25-21-12-6-5-11-19(21)22(13-23(27)28)26-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)/p-1/t22-/m0/s1
InChIKeyDXTFQBWZFOPYGV-QFIPXVFZSA-M
MW465.32 g/mol
LogP4.17
Rot. Bonds6

About (3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

(3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 7023384) has the molecular formula C24H19BrNO4- and a molecular weight of 465.32 g/mol. Its IUPAC name is (3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID7023384
Molecular FormulaC24H19BrNO4-
Molecular Weight465.32 g/mol
Exact Mass464.05
IUPAC Name(3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESO=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Br
InChIInChI=1S/C24H20BrNO4/c25-21-12-6-5-11-19(21)22(13-23(27)28)26-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)/p-1/t22-/m0/s1
InChIKeyDXTFQBWZFOPYGV-QFIPXVFZSA-M
XLogP4.17
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.32
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(2,3-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7023354
lithium (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 170576317
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-hydroxyphenyl)propanoate
CID 7023348
(3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7174494
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 7023335
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 22831633
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-diphenylbutanoate
CID 7010389
3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667878
(3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667821
(3R)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667853
3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309357
4-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 53398025

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of (3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 7023384) is (3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for (3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is O=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Br.
What is the InChIKey of (3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is DXTFQBWZFOPYGV-QFIPXVFZSA-M. The full InChI is InChI=1S/C24H20BrNO4/c25-21-12-6-5-11-19(21)22(13-23(27)28)26-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)/p-1/t22-/m0/s1.
What are the key properties of (3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
(3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 465.32 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 7023384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).